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arXiv · 2606.24513

Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory

Stephen H. Yuwono·Katie A. Crouch·A. Eugene DePrince III
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Abstract

Frequency-dependent linear and quadratic response functions are implemented for a cavity quantum electrodynamics (QED) generalization of Hartree-Fock (HF) theory. Dynamic electric dipole polarizability, optical rectification hyperpolarizability, and second harmonic generation hyperpolarizability tensors are evaluated for molecules strongly coupled to a single-mode optical cavity, and the results are benchmarked against the same tensors obtained from real-time time-dependent QED-HF simulations. Substantial cavity-induced changes to the frequency-dependent properties are observed for certain perturbing frequencies at large electron-photon coupling strengths. We also find special perturbing frequencies at which there is no cavity effect, regardless of the coupling strength.

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Stephen H. Yuwono, Katie A. Crouch, A. Eugene DePrince III. 2026-06-23. Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory. https://arxiv.org/abs/2606.24513

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